Crystallography Open Database

Information card for entry 7005129

Preview

Coordinates	7005129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Cl N O3 P Pd
Calculated formula	C21 H25 Cl N O3 P Pd
SMILES	[Pd]1(Cl)([P]2(OC(C3OCC([N]1=3)(C)C)(C)C)Oc1ccccc1c1ccccc21)C
Title of publication	Phosphinito- and phosphonito-oxazoline Pd(II) complexes as CO/ethylene insertion intermediates: synthesis and structural characterization.
Authors of publication	Agostinho, Magno; Braunstein, Pierre; Welter, Richard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	7
Pages of publication	759 - 770
a	12.415 ± 0.0003 Å
b	10.876 ± 0.0002 Å
c	15.581 ± 0.0004 Å
α	90°
β	96.334 ± 0.0009°
γ	90°
Cell volume	2090.99 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179755 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/51.	7005129.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005129.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005129.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005129.cif